4-(3-bromophenoxy)pyridine-2-carboxylic acid hydrochloride

• ChemBase ID: 238742
• Molecular Formular: C12H9BrClNO3
• Molecular Mass: 330.56176
• Monoisotopic Mass: 328.94543283
• SMILES: c1(C(=O)O)cc(Oc2cc(Br)ccc2)ccn1.Cl
• Canonical SMILES: Brc1cccc(c1)Oc1ccnc(c1)C(=O)O.Cl
• InChI: InChI=1S/C12H8BrNO3.ClH/c13-8-2-1-3-9(6-8)17-10-4-5-14-11(7-10)12(15)16;/h1-7H,(H,15,16);1H
• InChIKey: OAOPEIOGZDTXPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenoxy)pyridine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-(3-bromophenoxy)pyridine-2-carboxylic acid hydrochloride
• Synonyms: 4-(3-bromophenoxy)pyridine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22378624
• PubChem SID: 164294652
• PubChem CID: 71756228

CALCULATED PROPERTIES

• Acid pKa: 0.86452955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3670856
• LogD (pH = 7.4): 0.47141168
• Log P: 1.4104612
• Molar Refractivity: 64.6489 cm^3
• Polarizability: 24.975567 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.96

Product Information

• Purity: 95%